REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1w7w_1_A DATA FIRST_RESID 1 DATA SEQUENCE AELERTFIAI KPDGVQRGLI SEIISRFERK GFKLVGIKVL IPTKQFAQQH DATA SEQUENCE YHDLKERPFF NGLCDFLSSG PVIAMVWEGE GVITYGRKLI GATDPQKSAP DATA SEQUENCE GTIRGDLAVV VGRNIIHGSD GPETAKDEIK LWFKPEELVS FTSNSEKWIY DATA SEQUENCE G VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.551 177.584 -0.055 0.000 1.274 1 A CA 0.000 52.018 52.037 -0.032 0.000 0.836 1 A CB 0.000 18.992 19.000 -0.013 0.000 0.831 2 E N 0.211 120.319 120.200 -0.155 0.000 2.512 2 E HA 0.258 4.610 4.350 0.002 0.000 0.195 2 E C 0.818 177.300 176.600 -0.196 0.000 1.083 2 E CA 0.338 56.557 56.400 -0.301 0.000 0.873 2 E CB 0.180 29.425 29.700 -0.758 0.000 0.897 2 E HN 0.406 nan 8.360 nan 0.000 0.514 3 L N 0.526 121.680 121.223 -0.115 0.000 2.693 3 L HA 0.164 4.506 4.340 0.002 0.000 0.235 3 L C 0.552 177.393 176.870 -0.047 0.000 1.127 3 L CA 0.126 54.913 54.840 -0.087 0.000 0.914 3 L CB 0.199 42.208 42.059 -0.082 0.000 1.193 3 L HN 0.039 nan 8.230 nan 0.000 0.502 4 E N 1.157 121.342 120.200 -0.025 0.000 2.437 4 E HA 0.073 4.424 4.350 0.002 0.000 0.263 4 E C -0.373 176.221 176.600 -0.010 0.000 1.030 4 E CA 0.181 56.577 56.400 -0.007 0.000 0.934 4 E CB 0.521 30.228 29.700 0.011 0.000 0.943 4 E HN 0.187 nan 8.360 nan 0.000 0.444 5 R N 1.690 122.190 120.500 -0.001 0.000 2.698 5 R HA 0.385 4.726 4.340 0.002 0.000 0.275 5 R C -0.967 175.355 176.300 0.037 0.000 1.001 5 R CA -0.730 55.373 56.100 0.005 0.000 0.896 5 R CB 2.332 32.626 30.300 -0.011 0.000 1.218 5 R HN 0.504 nan 8.270 nan 0.000 0.462 6 T N 0.787 115.378 114.554 0.060 0.000 2.901 6 T HA 0.559 4.911 4.350 0.002 0.000 0.293 6 T C -1.719 173.086 174.700 0.174 0.000 1.084 6 T CA -0.543 61.621 62.100 0.106 0.000 1.008 6 T CB 1.062 69.970 68.868 0.068 0.000 1.170 6 T HN 0.340 nan 8.240 nan 0.000 0.509 7 F N 4.514 124.494 119.950 0.050 0.000 2.427 7 F HA 0.711 5.239 4.527 0.002 0.000 0.346 7 F C -1.136 174.691 175.800 0.045 0.000 1.120 7 F CA -1.393 56.637 58.000 0.050 0.000 1.033 7 F CB 0.575 39.619 39.000 0.073 0.000 1.126 7 F HN 0.297 nan 8.300 nan 0.000 0.462 8 I N 5.509 125.670 120.570 -0.681 0.000 2.509 8 I HA 0.634 4.805 4.170 0.002 0.000 0.293 8 I C -0.595 174.993 176.117 -0.881 0.000 1.020 8 I CA -0.966 59.972 61.300 -0.603 0.000 1.088 8 I CB 1.141 38.842 38.000 -0.499 0.000 1.267 8 I HN 0.727 nan 8.210 nan 0.000 0.430 9 A N 7.157 129.598 122.820 -0.633 0.000 2.398 9 A HA 0.771 5.092 4.320 0.002 0.000 0.301 9 A C -0.743 176.719 177.584 -0.203 0.000 1.041 9 A CA -0.496 51.222 52.037 -0.532 0.000 0.711 9 A CB 1.117 19.699 19.000 -0.697 0.000 1.240 9 A HN 0.599 nan 8.150 nan 0.000 0.420 10 I N 3.231 123.724 120.570 -0.128 0.000 2.301 10 I HA 0.148 4.320 4.170 0.002 0.000 0.292 10 I C 0.485 176.596 176.117 -0.009 0.000 1.046 10 I CA -0.259 61.022 61.300 -0.032 0.000 1.282 10 I CB 0.922 38.918 38.000 -0.006 0.000 1.409 10 I HN 0.661 nan 8.210 nan 0.000 0.484 11 K N 7.065 127.490 120.400 0.042 0.000 2.187 11 K HA 0.106 4.427 4.320 0.002 0.000 0.247 11 K C -1.540 175.069 176.600 0.015 0.000 1.019 11 K CA -1.106 55.218 56.287 0.061 0.000 0.893 11 K CB 0.085 32.706 32.500 0.203 0.000 1.025 11 K HN 0.213 nan 8.250 nan 0.000 0.500 12 P HA -0.262 nan 4.420 nan 0.000 0.216 12 P C 0.629 177.915 177.300 -0.023 0.000 1.154 12 P CA 1.680 64.679 63.100 -0.169 0.000 0.865 12 P CB 0.026 31.436 31.700 -0.484 0.000 0.789 13 D N -1.050 119.434 120.400 0.141 0.000 2.117 13 D HA -0.133 4.509 4.640 0.002 0.000 0.197 13 D C 2.232 178.606 176.300 0.123 0.000 0.987 13 D CA 1.896 56.030 54.000 0.224 0.000 0.829 13 D CB -1.601 39.420 40.800 0.369 0.000 0.961 13 D HN 0.162 nan 8.370 nan 0.000 0.460 14 G N 0.895 109.762 108.800 0.110 0.000 2.446 14 G HA2 -0.206 3.756 3.960 0.002 0.000 0.217 14 G HA3 -0.206 3.756 3.960 0.002 0.000 0.217 14 G C 1.954 176.884 174.900 0.051 0.000 1.168 14 G CA 1.498 46.643 45.100 0.074 0.000 0.771 14 G HN 0.315 nan 8.290 nan 0.000 0.551 15 V N 0.489 120.425 119.914 0.037 0.000 2.358 15 V HA -0.151 3.970 4.120 0.002 0.000 0.246 15 V C 2.814 178.923 176.094 0.025 0.000 1.047 15 V CA 1.674 63.988 62.300 0.025 0.000 1.035 15 V CB -0.396 31.433 31.823 0.009 0.000 0.658 15 V HN 0.297 nan 8.190 nan 0.000 0.452 16 Q N -0.104 119.712 119.800 0.027 0.000 2.437 16 Q HA -0.037 4.304 4.340 0.002 0.000 0.210 16 Q C 1.921 177.943 176.000 0.037 0.000 0.972 16 Q CA 0.857 56.677 55.803 0.029 0.000 0.903 16 Q CB -0.096 28.662 28.738 0.033 0.000 0.967 16 Q HN 0.590 nan 8.270 nan 0.000 0.486 17 R N -0.792 119.733 120.500 0.043 0.000 2.432 17 R HA 0.163 4.504 4.340 0.002 0.000 0.260 17 R C 0.509 176.830 176.300 0.034 0.000 0.935 17 R CA 0.393 56.517 56.100 0.040 0.000 1.080 17 R CB 0.702 31.030 30.300 0.047 0.000 1.155 17 R HN 0.201 nan 8.270 nan 0.000 0.531 18 G N 2.012 110.832 108.800 0.032 0.000 2.295 18 G HA2 -0.240 3.721 3.960 0.002 0.000 0.287 18 G HA3 -0.240 3.721 3.960 0.002 0.000 0.287 18 G C 0.398 175.319 174.900 0.034 0.000 1.055 18 G CA 0.019 45.137 45.100 0.031 0.000 0.922 18 G HN 0.322 nan 8.290 nan 0.000 0.503 19 L N -0.620 120.626 121.223 0.039 0.000 2.700 19 L HA 0.314 4.655 4.340 0.002 0.000 0.234 19 L C 2.597 179.497 176.870 0.050 0.000 1.156 19 L CA -0.428 54.437 54.840 0.043 0.000 0.946 19 L CB -0.283 41.803 42.059 0.045 0.000 1.216 19 L HN 0.381 nan 8.230 nan 0.000 0.493 20 I N 0.381 120.981 120.570 0.049 0.000 2.076 20 I HA -0.330 3.841 4.170 0.002 0.000 0.237 20 I C 2.822 178.984 176.117 0.075 0.000 1.059 20 I CA 1.977 63.312 61.300 0.059 0.000 1.317 20 I CB -0.453 37.578 38.000 0.053 0.000 1.037 20 I HN 0.419 nan 8.210 nan 0.000 0.398 21 S N 0.685 116.425 115.700 0.067 0.000 2.365 21 S HA -0.290 4.181 4.470 0.002 0.000 0.225 21 S C 1.895 176.541 174.600 0.076 0.000 1.039 21 S CA 1.753 59.998 58.200 0.074 0.000 1.033 21 S CB -0.553 62.681 63.200 0.056 0.000 0.887 21 S HN 0.456 nan 8.310 nan 0.000 0.447 22 E N 1.717 121.954 120.200 0.061 0.000 2.038 22 E HA -0.072 4.280 4.350 0.002 0.000 0.195 22 E C 1.840 178.481 176.600 0.069 0.000 1.000 22 E CA 1.692 58.124 56.400 0.054 0.000 0.803 22 E CB -0.691 29.034 29.700 0.041 0.000 0.750 22 E HN 0.702 nan 8.360 nan 0.000 0.448 23 I N 0.199 120.818 120.570 0.081 0.000 2.179 23 I HA -0.249 3.923 4.170 0.002 0.000 0.242 23 I C 2.379 178.590 176.117 0.157 0.000 1.088 23 I CA 1.025 62.390 61.300 0.109 0.000 1.357 23 I CB -0.249 37.806 38.000 0.092 0.000 1.051 23 I HN 0.173 nan 8.210 nan 0.000 0.409 24 I N 0.559 121.224 120.570 0.159 0.000 2.264 24 I HA -0.318 3.854 4.170 0.002 0.000 0.248 24 I C 2.761 178.996 176.117 0.197 0.000 1.111 24 I CA 1.767 63.210 61.300 0.238 0.000 1.382 24 I CB -0.391 37.778 38.000 0.282 0.000 1.060 24 I HN 0.359 nan 8.210 nan 0.000 0.418 25 S N 1.093 116.874 115.700 0.135 0.000 2.399 25 S HA -0.155 4.316 4.470 0.002 0.000 0.231 25 S C 2.090 176.711 174.600 0.034 0.000 1.022 25 S CA 0.625 58.880 58.200 0.092 0.000 0.983 25 S CB -0.346 62.891 63.200 0.061 0.000 0.803 25 S HN 0.371 nan 8.310 nan 0.000 0.480 26 R N -0.007 120.503 120.500 0.016 0.000 2.120 26 R HA 0.047 4.389 4.340 0.002 0.000 0.234 26 R C 1.779 177.942 176.300 -0.227 0.000 1.123 26 R CA 1.230 57.273 56.100 -0.097 0.000 0.975 26 R CB -0.732 29.500 30.300 -0.112 0.000 0.866 26 R HN 0.537 nan 8.270 nan 0.000 0.446 27 F N 0.922 120.682 119.950 -0.317 0.000 2.219 27 F HA -0.002 4.527 4.527 0.003 0.000 0.294 27 F C 2.623 178.244 175.800 -0.300 0.000 1.086 27 F CA 0.845 58.535 58.000 -0.517 0.000 1.330 27 F CB -0.341 37.690 39.000 -1.615 0.000 1.047 27 F HN 0.058 nan 8.300 nan 0.000 0.495 28 E N 1.187 121.422 120.200 0.059 0.000 2.031 28 E HA -0.260 4.092 4.350 0.002 0.000 0.193 28 E C 2.304 178.968 176.600 0.108 0.000 0.994 28 E CA 1.604 58.171 56.400 0.279 0.000 0.800 28 E CB -0.137 29.763 29.700 0.333 0.000 0.752 28 E HN 0.412 nan 8.360 nan 0.000 0.447 29 R N 0.380 120.891 120.500 0.019 0.000 2.285 29 R HA -0.100 4.241 4.340 0.002 0.000 0.213 29 R C 2.020 178.239 176.300 -0.135 0.000 1.068 29 R CA 1.488 57.564 56.100 -0.041 0.000 1.004 29 R CB -0.146 30.127 30.300 -0.045 0.000 0.873 29 R HN -0.046 nan 8.270 nan 0.000 0.467 30 K N 0.398 120.664 120.400 -0.223 0.000 2.167 30 K HA 0.017 4.338 4.320 0.002 0.000 0.203 30 K C 1.149 177.457 176.600 -0.486 0.000 1.052 30 K CA 1.690 57.717 56.287 -0.434 0.000 0.956 30 K CB 0.090 32.187 32.500 -0.671 0.000 0.735 30 K HN 0.409 nan 8.250 nan 0.000 0.451 31 G N -1.639 106.976 108.800 -0.310 0.000 2.260 31 G HA2 -0.139 3.822 3.960 0.002 0.000 0.179 31 G HA3 -0.139 3.822 3.960 0.002 0.000 0.179 31 G C -0.162 174.740 174.900 0.005 0.000 1.002 31 G CA -0.211 44.774 45.100 -0.192 0.000 0.677 31 G HN 0.101 nan 8.290 nan 0.000 0.486 32 F N 1.851 121.907 119.950 0.176 0.000 2.440 32 F HA 0.559 5.086 4.527 0.001 0.000 0.323 32 F C 1.079 177.175 175.800 0.494 0.000 1.192 32 F CA -0.265 57.940 58.000 0.341 0.000 1.252 32 F CB 0.759 40.006 39.000 0.412 0.000 1.214 32 F HN 0.290 nan 8.300 nan 0.000 0.578 33 K N 1.265 122.055 120.400 0.650 0.000 2.324 33 K HA 0.604 4.926 4.320 0.002 0.000 0.253 33 K C -1.470 175.157 176.600 0.044 0.000 0.932 33 K CA -1.057 55.456 56.287 0.376 0.000 0.799 33 K CB 1.902 34.503 32.500 0.168 0.000 1.154 33 K HN 0.459 nan 8.250 nan 0.000 0.425 34 L N 4.757 125.797 121.223 -0.305 0.000 2.407 34 L HA 0.061 4.402 4.340 0.002 0.000 0.282 34 L C 0.362 177.047 176.870 -0.308 0.000 1.110 34 L CA 0.175 54.533 54.840 -0.802 0.000 0.863 34 L CB 1.016 42.600 42.059 -0.792 0.000 1.207 34 L HN 0.709 nan 8.230 nan 0.000 0.454 35 V N 2.078 121.788 119.914 -0.341 0.000 3.621 35 V HA 0.705 4.826 4.120 0.002 0.000 0.285 35 V C 0.616 176.564 176.094 -0.243 0.000 1.346 35 V CA 0.477 62.671 62.300 -0.177 0.000 1.104 35 V CB -0.319 31.398 31.823 -0.178 0.000 0.913 35 V HN 0.817 nan 8.190 nan 0.000 0.432 36 G N -0.034 108.540 108.800 -0.378 0.000 2.716 36 G HA2 0.633 4.594 3.960 0.002 0.000 0.299 36 G HA3 0.633 4.594 3.960 0.002 0.000 0.299 36 G C -1.805 172.918 174.900 -0.295 0.000 1.450 36 G CA -0.215 44.632 45.100 -0.422 0.000 0.968 36 G HN 0.417 nan 8.290 nan 0.000 0.566 37 I N 0.770 121.386 120.570 0.075 0.000 2.882 37 I HA 0.774 4.945 4.170 0.002 0.000 0.298 37 I C -1.747 174.548 176.117 0.297 0.000 1.462 37 I CA -0.984 60.444 61.300 0.213 0.000 1.000 37 I CB 2.440 40.449 38.000 0.015 0.000 1.340 37 I HN 0.851 nan 8.210 nan 0.000 0.462 38 K N 5.147 125.683 120.400 0.227 0.000 2.625 38 K HA 0.523 4.844 4.320 0.002 0.000 0.284 38 K C -2.392 174.244 176.600 0.060 0.000 0.984 38 K CA -0.751 55.600 56.287 0.108 0.000 0.865 38 K CB 2.124 34.650 32.500 0.043 0.000 1.468 38 K HN 0.386 nan 8.250 nan 0.000 0.407 39 V N 3.223 123.152 119.914 0.026 0.000 2.667 39 V HA 0.845 4.966 4.120 0.002 0.000 0.308 39 V C -1.012 175.077 176.094 -0.009 0.000 1.048 39 V CA -0.528 61.782 62.300 0.017 0.000 0.928 39 V CB 1.315 33.145 31.823 0.012 0.000 1.004 39 V HN 0.836 nan 8.190 nan 0.000 0.444 40 L N 3.777 124.996 121.223 -0.007 0.000 3.075 40 L HA 0.628 4.970 4.340 0.002 0.000 0.274 40 L C -1.932 174.916 176.870 -0.036 0.000 1.006 40 L CA -0.988 53.824 54.840 -0.047 0.000 0.972 40 L CB 2.026 44.024 42.059 -0.102 0.000 1.515 40 L HN 0.537 nan 8.230 nan 0.000 0.402 41 I N 1.660 122.186 120.570 -0.073 0.000 2.405 41 I HA 0.414 4.586 4.170 0.002 0.000 0.280 41 I C -2.189 173.871 176.117 -0.095 0.000 1.027 41 I CA -1.623 59.641 61.300 -0.061 0.000 1.161 41 I CB 1.385 39.351 38.000 -0.057 0.000 1.300 41 I HN 0.450 nan 8.210 nan 0.000 0.463 42 P HA 0.017 nan 4.420 nan 0.000 0.265 42 P C 0.009 177.290 177.300 -0.031 0.000 1.187 42 P CA 0.037 63.086 63.100 -0.085 0.000 0.766 42 P CB 0.347 32.104 31.700 0.095 0.000 0.820 43 T N -1.043 113.499 114.554 -0.020 0.000 2.913 43 T HA 0.219 4.570 4.350 0.002 0.000 0.287 43 T C 1.135 175.870 174.700 0.058 0.000 1.008 43 T CA -0.842 61.263 62.100 0.009 0.000 1.067 43 T CB 1.155 70.022 68.868 -0.001 0.000 0.996 43 T HN 0.338 nan 8.240 nan 0.000 0.513 44 K N 0.671 121.095 120.400 0.040 0.000 2.160 44 K HA -0.269 4.052 4.320 0.002 0.000 0.206 44 K C 2.266 178.904 176.600 0.062 0.000 1.047 44 K CA 1.753 58.067 56.287 0.045 0.000 0.930 44 K CB -0.159 32.360 32.500 0.032 0.000 0.720 44 K HN 0.804 nan 8.250 nan 0.000 0.450 45 Q N -0.082 119.758 119.800 0.067 0.000 1.948 45 Q HA -0.229 4.112 4.340 0.002 0.000 0.205 45 Q C 1.869 177.911 176.000 0.070 0.000 0.992 45 Q CA 2.263 58.109 55.803 0.071 0.000 0.849 45 Q CB -0.430 28.343 28.738 0.059 0.000 0.918 45 Q HN 0.362 nan 8.270 nan 0.000 0.421 46 F N 0.694 120.590 119.950 -0.090 0.000 2.115 46 F HA -0.299 4.230 4.527 0.002 0.000 0.300 46 F C 2.018 177.738 175.800 -0.134 0.000 1.092 46 F CA 1.847 59.741 58.000 -0.177 0.000 1.245 46 F CB -0.751 38.074 39.000 -0.292 0.000 0.995 46 F HN 0.252 nan 8.300 nan 0.000 0.481 47 A N -0.194 122.641 122.820 0.026 0.000 1.908 47 A HA -0.288 4.034 4.320 0.002 0.000 0.218 47 A C 2.107 179.767 177.584 0.126 0.000 1.181 47 A CA 2.040 54.114 52.037 0.062 0.000 0.627 47 A CB -0.911 18.176 19.000 0.146 0.000 0.818 47 A HN 0.643 nan 8.150 nan 0.000 0.445 48 Q N -1.440 118.428 119.800 0.114 0.000 2.167 48 Q HA -0.223 4.118 4.340 0.002 0.000 0.202 48 Q C 2.251 178.417 176.000 0.277 0.000 0.970 48 Q CA 1.464 57.451 55.803 0.305 0.000 0.855 48 Q CB -0.156 28.807 28.738 0.374 0.000 0.911 48 Q HN 0.752 nan 8.270 nan 0.000 0.438 49 Q N 0.476 120.276 119.800 -0.001 0.000 2.079 49 Q HA -0.211 4.130 4.340 0.002 0.000 0.200 49 Q C 1.918 177.804 176.000 -0.189 0.000 0.974 49 Q CA 1.609 57.323 55.803 -0.148 0.000 0.840 49 Q CB -0.361 28.160 28.738 -0.362 0.000 0.898 49 Q HN 0.506 nan 8.270 nan 0.000 0.430 50 H N -1.078 117.748 119.070 -0.405 0.000 2.387 50 H HA -0.149 4.408 4.556 0.002 0.000 0.299 50 H C 0.349 175.644 175.328 -0.055 0.000 1.090 50 H CA 1.504 57.355 56.048 -0.328 0.000 1.332 50 H CB 0.089 29.609 29.762 -0.403 0.000 1.386 50 H HN 0.364 nan 8.280 nan 0.000 0.516 51 Y N 1.765 122.246 120.300 0.301 0.000 2.532 51 Y HA 0.031 4.582 4.550 0.002 0.000 0.283 51 Y C 2.202 178.373 175.900 0.452 0.000 1.181 51 Y CA 0.142 58.468 58.100 0.377 0.000 1.256 51 Y CB -0.380 38.322 38.460 0.403 0.000 1.112 51 Y HN 0.454 nan 8.280 nan 0.000 0.521 52 H N -1.175 118.056 119.070 0.269 0.000 2.472 52 H HA -0.248 4.309 4.556 0.002 0.000 0.296 52 H C 1.164 176.539 175.328 0.078 0.000 1.120 52 H CA 1.789 57.920 56.048 0.139 0.000 1.250 52 H CB -0.337 29.443 29.762 0.030 0.000 1.366 52 H HN 0.326 nan 8.280 nan 0.000 0.524 53 D N 0.778 120.899 120.400 -0.464 0.000 2.219 53 D HA -0.037 4.604 4.640 0.002 0.000 0.205 53 D C 1.558 177.812 176.300 -0.076 0.000 0.970 53 D CA 0.752 54.529 54.000 -0.373 0.000 0.851 53 D CB 0.214 40.857 40.800 -0.261 0.000 0.943 53 D HN 0.432 nan 8.370 nan 0.000 0.488 54 L N 0.825 122.117 121.223 0.114 0.000 2.818 54 L HA 0.137 4.478 4.340 0.002 0.000 0.243 54 L C 2.038 178.841 176.870 -0.112 0.000 1.185 54 L CA -0.213 54.720 54.840 0.155 0.000 0.988 54 L CB 0.235 42.569 42.059 0.458 0.000 1.292 54 L HN -0.111 nan 8.230 nan 0.000 0.519 55 K N 1.433 121.522 120.400 -0.520 0.000 2.218 55 K HA -0.215 4.107 4.320 0.002 0.000 0.205 55 K C 0.806 176.905 176.600 -0.835 0.000 1.046 55 K CA 1.773 57.252 56.287 -1.347 0.000 0.933 55 K CB -0.243 31.782 32.500 -0.793 0.000 0.728 55 K HN 0.557 nan 8.250 nan 0.000 0.454 56 E N 0.954 120.901 120.200 -0.422 0.000 2.830 56 E HA 0.190 4.541 4.350 0.002 0.000 0.225 56 E C -0.677 175.775 176.600 -0.245 0.000 1.109 56 E CA -0.811 55.421 56.400 -0.280 0.000 1.392 56 E CB 0.468 30.050 29.700 -0.197 0.000 1.349 56 E HN 0.052 nan 8.360 nan 0.000 0.433 57 R N 0.627 120.942 120.500 -0.309 0.000 2.803 57 R HA 0.316 4.657 4.340 0.002 0.000 0.276 57 R C -2.085 173.920 176.300 -0.491 0.000 0.978 57 R CA -2.407 53.397 56.100 -0.494 0.000 0.939 57 R CB 0.896 30.669 30.300 -0.879 0.000 1.179 57 R HN -0.002 nan 8.270 nan 0.000 0.472 58 P HA -0.170 nan 4.420 nan 0.000 0.215 58 P C 1.052 178.254 177.300 -0.163 0.000 1.163 58 P CA 1.581 64.541 63.100 -0.232 0.000 0.894 58 P CB -0.100 31.527 31.700 -0.122 0.000 0.791 59 F N -2.737 117.240 119.950 0.045 0.000 2.604 59 F HA 0.065 4.593 4.527 0.002 0.000 0.298 59 F C 1.944 177.747 175.800 0.005 0.000 1.131 59 F CA -0.304 57.703 58.000 0.011 0.000 1.457 59 F CB -1.906 37.081 39.000 -0.020 0.000 1.095 59 F HN -0.174 nan 8.300 nan 0.000 0.574 60 F N 2.450 122.325 119.950 -0.125 0.000 2.063 60 F HA -0.318 4.210 4.527 0.002 0.000 0.298 60 F C 2.254 178.060 175.800 0.009 0.000 1.109 60 F CA 2.331 60.312 58.000 -0.032 0.000 1.212 60 F CB -0.999 37.943 39.000 -0.097 0.000 0.973 60 F HN 0.092 nan 8.300 nan 0.000 0.480 61 N N -0.073 118.633 118.700 0.010 0.000 2.166 61 N HA -0.094 4.647 4.740 0.002 0.000 0.186 61 N C 2.066 177.525 175.510 -0.086 0.000 1.019 61 N CA 1.497 54.502 53.050 -0.075 0.000 0.856 61 N CB -0.810 37.717 38.487 0.065 0.000 0.993 61 N HN 0.437 nan 8.380 nan 0.000 0.426 62 G N 0.479 109.270 108.800 -0.015 0.000 2.421 62 G HA2 -0.197 3.765 3.960 0.002 0.000 0.216 62 G HA3 -0.197 3.765 3.960 0.002 0.000 0.216 62 G C 1.468 176.367 174.900 -0.001 0.000 1.171 62 G CA 0.657 45.766 45.100 0.014 0.000 0.775 62 G HN 0.265 nan 8.290 nan 0.000 0.543 63 L N 0.086 121.250 121.223 -0.098 0.000 2.043 63 L HA -0.183 4.159 4.340 0.002 0.000 0.212 63 L C 3.063 179.881 176.870 -0.086 0.000 1.075 63 L CA 1.140 55.860 54.840 -0.200 0.000 0.752 63 L CB -0.612 41.035 42.059 -0.686 0.000 0.891 63 L HN 0.277 nan 8.230 nan 0.000 0.432 64 C N -0.613 118.558 119.300 -0.216 0.000 2.440 64 C HA -0.123 4.338 4.460 0.002 0.000 0.278 64 C C 2.438 177.436 174.990 0.012 0.000 1.295 64 C CA 0.282 59.245 59.018 -0.092 0.000 1.738 64 C CB -0.748 26.808 27.740 -0.306 0.000 1.987 64 C HN 0.536 nan 8.230 nan 0.000 0.492 65 D N -0.013 120.395 120.400 0.013 0.000 2.144 65 D HA -0.094 4.547 4.640 0.002 0.000 0.200 65 D C 1.768 178.134 176.300 0.110 0.000 0.978 65 D CA 1.086 55.119 54.000 0.056 0.000 0.833 65 D CB -0.370 40.465 40.800 0.059 0.000 0.961 65 D HN 0.483 nan 8.370 nan 0.000 0.470 66 F N 1.265 121.220 119.950 0.008 0.000 2.128 66 F HA -0.079 4.449 4.527 0.002 0.000 0.295 66 F C 2.003 177.845 175.800 0.070 0.000 1.100 66 F CA 0.518 58.538 58.000 0.033 0.000 1.260 66 F CB -0.325 38.690 39.000 0.025 0.000 1.009 66 F HN -0.143 nan 8.300 nan 0.000 0.476 67 L N 0.310 121.587 121.223 0.091 0.000 2.450 67 L HA -0.081 4.260 4.340 0.002 0.000 0.224 67 L C 1.795 178.657 176.870 -0.013 0.000 1.149 67 L CA 1.814 56.686 54.840 0.054 0.000 0.816 67 L CB -0.832 41.409 42.059 0.303 0.000 0.932 67 L HN 0.323 nan 8.230 nan 0.000 0.449 68 S N -3.472 112.210 115.700 -0.031 0.000 2.650 68 S HA 0.117 4.588 4.470 0.002 0.000 0.240 68 S C 1.317 175.876 174.600 -0.069 0.000 1.007 68 S CA 0.105 58.288 58.200 -0.027 0.000 0.984 68 S CB -0.357 62.851 63.200 0.014 0.000 0.910 68 S HN 0.434 nan 8.310 nan 0.000 0.509 69 S N 0.273 115.885 115.700 -0.147 0.000 2.605 69 S HA 0.603 5.074 4.470 0.002 0.000 0.217 69 S C 0.826 175.344 174.600 -0.136 0.000 0.958 69 S CA 0.095 58.219 58.200 -0.125 0.000 0.919 69 S CB 0.021 63.148 63.200 -0.121 0.000 0.780 69 S HN 0.980 nan 8.310 nan 0.000 0.507 70 G N 1.250 109.964 108.800 -0.143 0.000 2.342 70 G HA2 0.453 4.415 3.960 0.002 0.000 0.297 70 G HA3 0.453 4.415 3.960 0.002 0.000 0.297 70 G C -3.541 171.309 174.900 -0.083 0.000 1.313 70 G CA -0.910 44.127 45.100 -0.106 0.000 0.830 70 G HN 0.074 nan 8.290 nan 0.000 0.506 71 P HA 0.491 nan 4.420 nan 0.000 0.272 71 P C -0.708 176.579 177.300 -0.022 0.000 1.230 71 P CA -0.145 62.937 63.100 -0.030 0.000 0.788 71 P CB 1.810 33.498 31.700 -0.019 0.000 0.949 72 V N 2.939 122.860 119.914 0.012 0.000 2.841 72 V HA 0.285 4.406 4.120 0.002 0.000 0.310 72 V C -0.016 176.099 176.094 0.034 0.000 1.090 72 V CA -0.723 61.596 62.300 0.031 0.000 0.930 72 V CB 2.245 34.132 31.823 0.105 0.000 1.014 72 V HN 0.364 nan 8.190 nan 0.000 0.425 73 I N 3.917 124.489 120.570 0.003 0.000 2.306 73 I HA 0.544 4.716 4.170 0.002 0.000 0.288 73 I C 0.566 176.658 176.117 -0.041 0.000 1.036 73 I CA -0.217 61.088 61.300 0.007 0.000 1.221 73 I CB 1.104 39.112 38.000 0.014 0.000 1.385 73 I HN 0.702 nan 8.210 nan 0.000 0.472 74 A N 8.377 131.213 122.820 0.027 0.000 2.309 74 A HA 0.884 5.206 4.320 0.002 0.000 0.298 74 A C -0.117 177.615 177.584 0.247 0.000 1.165 74 A CA -0.355 51.706 52.037 0.040 0.000 0.821 74 A CB 0.922 20.064 19.000 0.236 0.000 1.102 74 A HN 0.750 nan 8.150 nan 0.000 0.500 75 M N 1.350 120.988 119.600 0.064 0.000 2.618 75 M HA 0.534 5.016 4.480 0.002 0.000 0.281 75 M C -1.454 174.789 176.300 -0.096 0.000 1.267 75 M CA -0.691 54.609 55.300 -0.000 0.000 0.845 75 M CB 2.651 35.207 32.600 -0.073 0.000 1.732 75 M HN 0.274 nan 8.290 nan 0.000 0.461 76 V N 0.819 120.518 119.914 -0.360 0.000 2.524 76 V HA 0.439 4.560 4.120 0.002 0.000 0.297 76 V C -1.869 173.990 176.094 -0.391 0.000 1.035 76 V CA -0.491 61.649 62.300 -0.267 0.000 0.867 76 V CB 1.563 33.140 31.823 -0.409 0.000 1.004 76 V HN 0.784 nan 8.190 nan 0.000 0.426 77 W N 2.261 123.463 121.300 -0.163 0.000 2.520 77 W HA 0.652 5.313 4.660 0.003 0.000 0.323 77 W C 0.227 176.681 176.519 -0.107 0.000 1.062 77 W CA -0.355 56.922 57.345 -0.114 0.000 1.215 77 W CB 1.408 30.792 29.460 -0.127 0.000 1.340 77 W HN 0.494 nan 8.180 nan 0.000 0.516 78 E N 1.514 121.798 120.200 0.140 0.000 2.191 78 E HA 0.712 5.064 4.350 0.002 0.000 0.274 78 E C -0.087 176.621 176.600 0.179 0.000 0.948 78 E CA -0.561 55.880 56.400 0.068 0.000 0.802 78 E CB 1.532 31.218 29.700 -0.022 0.000 1.137 78 E HN 0.679 nan 8.360 nan 0.000 0.397 79 G N 2.576 111.457 108.800 0.135 0.000 2.358 79 G HA2 -0.025 3.936 3.960 0.002 0.000 0.301 79 G HA3 -0.025 3.936 3.960 0.002 0.000 0.301 79 G C -1.435 173.625 174.900 0.268 0.000 1.539 79 G CA -0.970 44.349 45.100 0.366 0.000 0.893 79 G HN 0.549 nan 8.290 nan 0.000 0.636 80 E N 0.022 120.473 120.200 0.419 0.000 2.351 80 E HA 0.420 4.772 4.350 0.002 0.000 0.266 80 E C 1.381 178.156 176.600 0.290 0.000 1.031 80 E CA 1.061 57.635 56.400 0.290 0.000 0.911 80 E CB 0.177 30.091 29.700 0.356 0.000 0.986 80 E HN 2.072 nan 8.360 nan 0.000 0.446 81 G N 3.233 112.134 108.800 0.170 0.000 2.203 81 G HA2 -0.321 3.640 3.960 0.002 0.000 0.263 81 G HA3 -0.321 3.640 3.960 0.002 0.000 0.263 81 G C 0.776 175.770 174.900 0.155 0.000 1.012 81 G CA 0.400 45.598 45.100 0.163 0.000 0.749 81 G HN 0.575 nan 8.290 nan 0.000 0.512 82 V N 0.096 120.002 119.914 -0.013 0.000 2.490 82 V HA -0.117 4.004 4.120 0.002 0.000 0.250 82 V C 2.613 178.623 176.094 -0.140 0.000 1.061 82 V CA 2.506 64.555 62.300 -0.418 0.000 1.064 82 V CB -0.291 31.082 31.823 -0.750 0.000 0.670 82 V HN 0.604 nan 8.190 nan 0.000 0.461 83 I N -0.454 120.099 120.570 -0.028 0.000 2.113 83 I HA -0.236 3.935 4.170 0.002 0.000 0.238 83 I C 2.553 178.691 176.117 0.036 0.000 1.070 83 I CA 2.217 63.528 61.300 0.019 0.000 1.332 83 I CB -0.905 37.116 38.000 0.034 0.000 1.044 83 I HN 0.262 nan 8.210 nan 0.000 0.402 84 T N -0.334 114.253 114.554 0.056 0.000 2.708 84 T HA -0.251 4.101 4.350 0.002 0.000 0.266 84 T C 1.838 176.554 174.700 0.028 0.000 1.037 84 T CA 1.565 63.692 62.100 0.045 0.000 1.146 84 T CB -0.409 68.500 68.868 0.069 0.000 0.865 84 T HN 0.278 nan 8.240 nan 0.000 0.435 85 Y N 1.321 121.645 120.300 0.040 0.000 2.293 85 Y HA 0.039 4.590 4.550 0.001 0.000 0.291 85 Y C 2.462 178.359 175.900 -0.005 0.000 1.137 85 Y CA 0.904 59.038 58.100 0.056 0.000 1.202 85 Y CB -0.582 38.004 38.460 0.209 0.000 0.990 85 Y HN 0.243 nan 8.280 nan 0.000 0.537 86 G N -0.296 108.559 108.800 0.092 0.000 2.450 86 G HA2 -0.254 3.707 3.960 0.002 0.000 0.220 86 G HA3 -0.254 3.707 3.960 0.002 0.000 0.220 86 G C 1.762 176.670 174.900 0.013 0.000 1.130 86 G CA 0.852 46.024 45.100 0.119 0.000 0.760 86 G HN 0.332 nan 8.290 nan 0.000 0.557 87 R N 0.019 120.486 120.500 -0.055 0.000 2.062 87 R HA 0.119 4.460 4.340 0.002 0.000 0.226 87 R C 2.601 178.799 176.300 -0.170 0.000 1.125 87 R CA 0.932 56.979 56.100 -0.089 0.000 0.966 87 R CB -0.234 30.022 30.300 -0.073 0.000 0.861 87 R HN 0.210 nan 8.270 nan 0.000 0.433 88 K N 0.426 120.646 120.400 -0.299 0.000 2.113 88 K HA -0.175 4.147 4.320 0.002 0.000 0.208 88 K C 1.926 178.301 176.600 -0.376 0.000 1.047 88 K CA 1.125 57.158 56.287 -0.422 0.000 0.928 88 K CB -0.131 31.880 32.500 -0.814 0.000 0.716 88 K HN 0.007 nan 8.250 nan 0.000 0.446 89 L N 1.051 122.047 121.223 -0.377 0.000 2.056 89 L HA -0.104 4.237 4.340 0.002 0.000 0.207 89 L C 2.022 178.801 176.870 -0.151 0.000 1.078 89 L CA 1.454 56.138 54.840 -0.260 0.000 0.749 89 L CB -0.376 41.462 42.059 -0.369 0.000 0.901 89 L HN 0.165 nan 8.230 nan 0.000 0.433 90 I N -1.163 119.348 120.570 -0.098 0.000 2.315 90 I HA -0.027 4.144 4.170 0.002 0.000 0.248 90 I C 1.278 177.365 176.117 -0.050 0.000 1.117 90 I CA 0.768 62.047 61.300 -0.035 0.000 1.404 90 I CB -0.535 37.458 38.000 -0.012 0.000 1.071 90 I HN 0.434 nan 8.210 nan 0.000 0.419 91 G N 0.108 108.861 108.800 -0.078 0.000 2.710 91 G HA2 -0.011 3.950 3.960 0.002 0.000 0.668 91 G HA3 -0.011 3.950 3.960 0.002 0.000 0.668 91 G C -0.160 174.709 174.900 -0.052 0.000 1.320 91 G CA -0.624 44.437 45.100 -0.067 0.000 0.860 91 G HN 0.566 nan 8.290 nan 0.000 0.538 92 A N -0.705 122.088 122.820 -0.044 0.000 2.475 92 A HA 0.566 4.887 4.320 0.002 0.000 0.239 92 A C 1.884 179.451 177.584 -0.028 0.000 1.087 92 A CA 1.632 53.648 52.037 -0.035 0.000 0.779 92 A CB -0.139 18.842 19.000 -0.031 0.000 1.036 92 A HN 1.768 nan 8.150 nan 0.000 0.506 93 T N 0.152 114.691 114.554 -0.025 0.000 2.708 93 T HA -0.111 4.240 4.350 0.002 0.000 0.266 93 T C 0.678 175.362 174.700 -0.026 0.000 1.037 93 T CA 2.011 64.098 62.100 -0.021 0.000 1.146 93 T CB -0.296 68.558 68.868 -0.024 0.000 0.865 93 T HN 0.827 nan 8.240 nan 0.000 0.435 94 D N 1.141 121.523 120.400 -0.030 0.000 2.313 94 D HA 0.203 4.845 4.640 0.002 0.000 0.239 94 D C -1.888 174.397 176.300 -0.026 0.000 1.142 94 D CA -2.603 51.378 54.000 -0.032 0.000 0.847 94 D CB 1.568 42.348 40.800 -0.033 0.000 1.082 94 D HN -0.066 nan 8.370 nan 0.000 0.480 95 P HA -0.197 nan 4.420 nan 0.000 0.216 95 P C 0.932 178.221 177.300 -0.019 0.000 1.154 95 P CA 1.442 64.531 63.100 -0.018 0.000 0.865 95 P CB 0.137 31.828 31.700 -0.015 0.000 0.789 96 Q N -0.727 119.061 119.800 -0.020 0.000 2.443 96 Q HA -0.137 4.204 4.340 0.002 0.000 0.213 96 Q C 1.124 177.113 176.000 -0.018 0.000 0.982 96 Q CA 1.069 56.862 55.803 -0.018 0.000 0.894 96 Q CB -0.293 28.435 28.738 -0.018 0.000 0.947 96 Q HN 0.402 nan 8.270 nan 0.000 0.480 97 K N -0.430 119.958 120.400 -0.020 0.000 2.414 97 K HA 0.212 4.534 4.320 0.002 0.000 0.204 97 K C -0.256 176.330 176.600 -0.024 0.000 1.026 97 K CA -0.148 56.127 56.287 -0.020 0.000 1.108 97 K CB 1.239 33.727 32.500 -0.020 0.000 0.855 97 K HN -0.112 nan 8.250 nan 0.000 0.517 98 S N 1.254 116.939 115.700 -0.025 0.000 2.541 98 S HA 0.520 4.991 4.470 0.002 0.000 0.283 98 S C -0.172 174.411 174.600 -0.028 0.000 1.196 98 S CA -0.853 57.329 58.200 -0.030 0.000 1.062 98 S CB 1.592 64.774 63.200 -0.030 0.000 1.009 98 S HN 0.325 nan 8.310 nan 0.000 0.502 99 A N 3.594 126.394 122.820 -0.032 0.000 2.340 99 A HA 0.592 4.913 4.320 0.002 0.000 0.268 99 A C -2.557 175.010 177.584 -0.028 0.000 1.100 99 A CA -1.567 50.452 52.037 -0.029 0.000 0.803 99 A CB -0.474 18.507 19.000 -0.031 0.000 1.043 99 A HN 0.482 nan 8.150 nan 0.000 0.488 100 P HA 0.261 nan 4.420 nan 0.000 0.266 100 P C 1.079 178.364 177.300 -0.024 0.000 1.193 100 P CA 1.960 65.048 63.100 -0.020 0.000 0.770 100 P CB 0.674 32.364 31.700 -0.017 0.000 0.836 101 G N 0.853 109.638 108.800 -0.025 0.000 2.254 101 G HA2 -0.190 3.771 3.960 0.002 0.000 0.225 101 G HA3 -0.190 3.771 3.960 0.002 0.000 0.225 101 G C 0.291 175.168 174.900 -0.039 0.000 1.003 101 G CA 0.227 45.309 45.100 -0.029 0.000 0.622 101 G HN 0.824 nan 8.290 nan 0.000 0.507 102 T N -0.706 113.823 114.554 -0.042 0.000 2.928 102 T HA 0.729 5.080 4.350 0.002 0.000 0.284 102 T C 1.720 176.399 174.700 -0.036 0.000 1.008 102 T CA -0.152 61.915 62.100 -0.054 0.000 1.057 102 T CB 1.848 70.679 68.868 -0.062 0.000 1.018 102 T HN 0.233 nan 8.240 nan 0.000 0.493 103 I N 0.793 121.343 120.570 -0.033 0.000 2.091 103 I HA -0.225 3.946 4.170 0.002 0.000 0.239 103 I C 3.082 179.200 176.117 0.000 0.000 1.061 103 I CA 1.490 62.786 61.300 -0.006 0.000 1.317 103 I CB -0.346 37.665 38.000 0.019 0.000 1.031 103 I HN 0.689 nan 8.210 nan 0.000 0.401 104 R N 0.612 121.110 120.500 -0.004 0.000 2.096 104 R HA -0.107 4.234 4.340 0.002 0.000 0.235 104 R C 2.406 178.702 176.300 -0.007 0.000 1.127 104 R CA 1.466 57.565 56.100 -0.001 0.000 0.968 104 R CB -0.794 29.503 30.300 -0.006 0.000 0.861 104 R HN 0.504 nan 8.270 nan 0.000 0.440 105 G N 1.408 110.198 108.800 -0.016 0.000 2.421 105 G HA2 -0.250 3.711 3.960 0.002 0.000 0.216 105 G HA3 -0.250 3.711 3.960 0.002 0.000 0.216 105 G C 0.890 175.783 174.900 -0.011 0.000 1.171 105 G CA 0.953 46.043 45.100 -0.017 0.000 0.775 105 G HN 0.234 nan 8.290 nan 0.000 0.543 106 D N 0.333 120.728 120.400 -0.010 0.000 2.137 106 D HA 0.017 4.658 4.640 0.002 0.000 0.202 106 D C 2.147 178.448 176.300 0.001 0.000 0.970 106 D CA 0.615 54.612 54.000 -0.005 0.000 0.837 106 D CB -0.048 40.749 40.800 -0.006 0.000 0.981 106 D HN 0.327 nan 8.370 nan 0.000 0.475 107 L N -0.294 120.933 121.223 0.006 0.000 2.910 107 L HA 0.532 4.874 4.340 0.002 0.000 0.252 107 L C 0.298 177.178 176.870 0.017 0.000 1.195 107 L CA -0.385 54.463 54.840 0.014 0.000 1.003 107 L CB 0.448 42.519 42.059 0.021 0.000 1.328 107 L HN -0.150 nan 8.230 nan 0.000 0.540 108 A N -0.701 122.125 122.820 0.010 0.000 2.606 108 A HA 0.665 4.987 4.320 0.002 0.000 0.293 108 A C 0.104 177.689 177.584 0.000 0.000 1.082 108 A CA -0.375 51.668 52.037 0.010 0.000 0.685 108 A CB 1.687 20.696 19.000 0.014 0.000 1.284 108 A HN -0.172 nan 8.150 nan 0.000 0.408 109 V N 0.061 119.974 119.914 -0.003 0.000 2.806 109 V HA 0.228 4.349 4.120 0.002 0.000 0.239 109 V C 0.735 176.818 176.094 -0.018 0.000 1.113 109 V CA 1.251 63.546 62.300 -0.009 0.000 1.137 109 V CB 0.359 32.178 31.823 -0.008 0.000 0.865 109 V HN 1.284 nan 8.190 nan 0.000 0.482 110 V N -2.563 117.336 119.914 -0.026 0.000 3.001 110 V HA 0.552 4.673 4.120 0.002 0.000 0.314 110 V C 1.165 177.227 176.094 -0.053 0.000 1.099 110 V CA -0.358 61.919 62.300 -0.039 0.000 0.989 110 V CB 1.592 33.388 31.823 -0.044 0.000 1.040 110 V HN -0.007 nan 8.190 nan 0.000 0.434 111 V N 2.201 122.079 119.914 -0.060 0.000 2.313 111 V HA -0.197 3.924 4.120 0.002 0.000 0.253 111 V C 2.638 178.666 176.094 -0.111 0.000 1.070 111 V CA 2.907 65.161 62.300 -0.077 0.000 1.057 111 V CB -1.693 30.078 31.823 -0.087 0.000 0.653 111 V HN 1.200 nan 8.190 nan 0.000 0.450 112 G N -0.262 108.455 108.800 -0.138 0.000 2.509 112 G HA2 -0.137 3.824 3.960 0.002 0.000 0.218 112 G HA3 -0.137 3.824 3.960 0.002 0.000 0.218 112 G C 1.093 175.808 174.900 -0.308 0.000 1.124 112 G CA 0.205 45.173 45.100 -0.220 0.000 0.776 112 G HN 0.416 nan 8.290 nan 0.000 0.547 113 R N 0.741 121.130 120.500 -0.184 0.000 2.782 113 R HA 0.117 4.459 4.340 0.002 0.000 0.293 113 R C -0.147 176.141 176.300 -0.020 0.000 1.333 113 R CA -0.460 55.563 56.100 -0.128 0.000 1.479 113 R CB 0.000 30.254 30.300 -0.076 0.000 1.306 113 R HN 0.405 nan 8.270 nan 0.000 0.654 114 N N 1.564 120.262 118.700 -0.003 0.000 2.389 114 N HA -0.024 4.717 4.740 0.002 0.000 0.237 114 N C 1.303 176.855 175.510 0.071 0.000 1.148 114 N CA -0.173 52.893 53.050 0.027 0.000 0.854 114 N CB -0.570 37.924 38.487 0.012 0.000 1.115 114 N HN 0.604 nan 8.380 nan 0.000 0.492 115 I N -4.076 116.557 120.570 0.104 0.000 3.437 115 I HA -0.416 3.755 4.170 0.002 0.000 0.202 115 I C -0.197 175.985 176.117 0.110 0.000 0.516 115 I CA 1.513 62.885 61.300 0.120 0.000 1.268 115 I CB -1.067 36.981 38.000 0.082 0.000 1.047 115 I HN 0.337 nan 8.210 nan 0.000 0.311 116 I N -0.202 120.430 120.570 0.103 0.000 3.191 116 I HA 0.544 4.716 4.170 0.002 0.000 0.313 116 I C -0.916 175.275 176.117 0.125 0.000 1.193 116 I CA -0.752 60.597 61.300 0.083 0.000 0.968 116 I CB 2.197 40.226 38.000 0.048 0.000 1.262 116 I HN 0.235 nan 8.210 nan 0.000 0.456 117 H N 3.182 122.242 119.070 -0.017 0.000 2.865 117 H HA 0.677 5.235 4.556 0.003 0.000 0.362 117 H C -1.670 173.631 175.328 -0.045 0.000 1.114 117 H CA -0.388 55.670 56.048 0.018 0.000 1.208 117 H CB 2.211 32.017 29.762 0.072 0.000 1.727 117 H HN 0.791 nan 8.280 nan 0.000 0.534 118 G N 1.910 110.287 108.800 -0.705 0.000 2.620 118 G HA2 0.372 4.333 3.960 0.002 0.000 0.301 118 G HA3 0.372 4.333 3.960 0.002 0.000 0.301 118 G C -1.014 173.648 174.900 -0.396 0.000 1.347 118 G CA -0.617 44.266 45.100 -0.363 0.000 0.971 118 G HN 0.546 nan 8.290 nan 0.000 0.488 119 S N 0.070 115.760 115.700 -0.015 0.000 2.560 119 S HA 0.146 4.617 4.470 0.002 0.000 0.284 119 S C 0.785 175.399 174.600 0.023 0.000 1.327 119 S CA 0.328 58.592 58.200 0.107 0.000 1.055 119 S CB 1.161 64.474 63.200 0.189 0.000 0.868 119 S HN 0.791 nan 8.310 nan 0.000 0.506 120 D N -0.021 120.406 120.400 0.046 0.000 2.363 120 D HA 0.332 4.973 4.640 0.002 0.000 0.214 120 D C 0.520 176.844 176.300 0.040 0.000 1.093 120 D CA -0.176 53.841 54.000 0.028 0.000 0.837 120 D CB 0.114 40.934 40.800 0.033 0.000 0.948 120 D HN 0.570 nan 8.370 nan 0.000 0.507 121 G N 0.034 108.868 108.800 0.055 0.000 2.601 121 G HA2 0.360 4.321 3.960 0.002 0.000 0.291 121 G HA3 0.360 4.321 3.960 0.002 0.000 0.291 121 G C -2.477 172.456 174.900 0.056 0.000 1.456 121 G CA -1.056 44.074 45.100 0.050 0.000 0.804 121 G HN -0.246 nan 8.290 nan 0.000 0.499 122 P HA -0.110 nan 4.420 nan 0.000 0.218 122 P C 0.953 178.282 177.300 0.048 0.000 1.148 122 P CA 1.219 64.345 63.100 0.044 0.000 0.822 122 P CB 0.515 32.236 31.700 0.035 0.000 0.784 123 E N -0.242 119.987 120.200 0.048 0.000 2.051 123 E HA -0.060 4.292 4.350 0.002 0.000 0.189 123 E C 2.158 178.794 176.600 0.060 0.000 0.979 123 E CA 1.637 58.066 56.400 0.048 0.000 0.803 123 E CB -1.404 28.322 29.700 0.044 0.000 0.761 123 E HN 0.337 nan 8.360 nan 0.000 0.451 124 T N 0.972 115.570 114.554 0.074 0.000 2.833 124 T HA -0.078 4.273 4.350 0.002 0.000 0.269 124 T C 2.035 176.798 174.700 0.106 0.000 1.054 124 T CA 1.322 63.477 62.100 0.092 0.000 1.135 124 T CB -0.273 68.662 68.868 0.111 0.000 0.869 124 T HN 0.186 nan 8.240 nan 0.000 0.466 125 A N 2.388 125.272 122.820 0.107 0.000 1.865 125 A HA -0.146 4.175 4.320 0.002 0.000 0.217 125 A C 2.386 180.031 177.584 0.102 0.000 1.191 125 A CA 1.749 53.863 52.037 0.128 0.000 0.623 125 A CB -0.583 18.478 19.000 0.102 0.000 0.826 125 A HN 0.505 nan 8.150 nan 0.000 0.444 126 K N -0.300 120.142 120.400 0.070 0.000 2.026 126 K HA -0.154 4.167 4.320 0.002 0.000 0.208 126 K C 1.688 178.315 176.600 0.045 0.000 1.048 126 K CA 1.558 57.877 56.287 0.052 0.000 0.929 126 K CB -0.308 32.214 32.500 0.038 0.000 0.713 126 K HN 0.501 nan 8.250 nan 0.000 0.439 127 D N 0.964 121.386 120.400 0.036 0.000 2.084 127 D HA -0.173 4.469 4.640 0.002 0.000 0.194 127 D C 1.817 178.118 176.300 0.000 0.000 0.990 127 D CA 1.277 55.281 54.000 0.007 0.000 0.826 127 D CB -0.283 40.515 40.800 -0.003 0.000 0.971 127 D HN 0.286 nan 8.370 nan 0.000 0.453 128 E N 0.326 120.534 120.200 0.014 0.000 2.130 128 E HA -0.146 4.205 4.350 0.002 0.000 0.196 128 E C 2.361 178.903 176.600 -0.097 0.000 0.998 128 E CA 0.583 56.958 56.400 -0.041 0.000 0.806 128 E CB -0.066 29.631 29.700 -0.006 0.000 0.738 128 E HN 0.333 nan 8.360 nan 0.000 0.459 129 I N 0.747 121.329 120.570 0.020 0.000 2.252 129 I HA -0.252 3.919 4.170 0.002 0.000 0.245 129 I C 2.546 178.773 176.117 0.183 0.000 1.102 129 I CA 0.992 62.371 61.300 0.132 0.000 1.385 129 I CB -0.234 37.837 38.000 0.118 0.000 1.064 129 I HN 0.015 nan 8.210 nan 0.000 0.414 130 K N 0.901 121.362 120.400 0.101 0.000 2.147 130 K HA -0.219 4.102 4.320 0.002 0.000 0.205 130 K C 2.142 178.789 176.600 0.077 0.000 1.049 130 K CA 1.355 57.692 56.287 0.082 0.000 0.936 130 K CB -0.013 32.508 32.500 0.034 0.000 0.722 130 K HN 0.134 nan 8.250 nan 0.000 0.446 131 L N -0.578 120.678 121.223 0.056 0.000 2.131 131 L HA -0.012 4.330 4.340 0.002 0.000 0.206 131 L C 1.168 178.077 176.870 0.066 0.000 1.087 131 L CA 1.458 56.294 54.840 -0.006 0.000 0.767 131 L CB -0.207 41.759 42.059 -0.155 0.000 0.917 131 L HN 0.218 nan 8.230 nan 0.000 0.441 132 W N -1.507 119.768 121.300 -0.041 0.000 3.114 132 W HA 0.274 4.935 4.660 0.003 0.000 0.279 132 W C -0.009 176.298 176.519 -0.354 0.000 1.277 132 W CA -0.297 56.981 57.345 -0.111 0.000 1.630 132 W CB 0.034 29.327 29.460 -0.278 0.000 1.087 132 W HN -0.146 nan 8.180 nan 0.000 0.637 133 F N 0.612 120.675 119.950 0.188 0.000 2.556 133 F HA 0.378 4.907 4.527 0.002 0.000 0.314 133 F C 0.177 176.015 175.800 0.063 0.000 1.106 133 F CA -1.638 56.434 58.000 0.120 0.000 0.911 133 F CB 1.367 40.440 39.000 0.122 0.000 1.190 133 F HN -0.521 nan 8.300 nan 0.000 0.448 134 K N 4.315 124.843 120.400 0.212 0.000 2.205 134 K HA 0.241 4.562 4.320 0.002 0.000 0.279 134 K C -1.789 174.898 176.600 0.146 0.000 1.027 134 K CA -1.546 54.816 56.287 0.125 0.000 0.932 134 K CB 0.876 33.418 32.500 0.071 0.000 1.032 134 K HN 0.254 nan 8.250 nan 0.000 0.466 135 P HA -0.237 nan 4.420 nan 0.000 0.218 135 P C 0.128 177.467 177.300 0.066 0.000 1.146 135 P CA 1.530 64.674 63.100 0.074 0.000 0.820 135 P CB 0.328 32.056 31.700 0.047 0.000 0.778 136 E N 0.472 120.712 120.200 0.067 0.000 2.204 136 E HA -0.158 4.193 4.350 0.002 0.000 0.195 136 E C 1.895 178.538 176.600 0.071 0.000 0.990 136 E CA 1.049 57.482 56.400 0.055 0.000 0.821 136 E CB -0.681 29.046 29.700 0.045 0.000 0.750 136 E HN 0.516 nan 8.360 nan 0.000 0.477 137 E N -0.104 120.166 120.200 0.117 0.000 2.358 137 E HA -0.019 4.333 4.350 0.002 0.000 0.195 137 E C -0.174 176.485 176.600 0.098 0.000 1.010 137 E CA -0.070 56.425 56.400 0.157 0.000 0.856 137 E CB 0.197 30.084 29.700 0.313 0.000 0.795 137 E HN 0.073 nan 8.360 nan 0.000 0.504 138 L N 1.089 122.338 121.223 0.042 0.000 2.399 138 L HA 0.171 4.512 4.340 0.002 0.000 0.266 138 L C 0.098 176.962 176.870 -0.010 0.000 1.114 138 L CA -0.522 54.287 54.840 -0.052 0.000 0.804 138 L CB 1.310 43.326 42.059 -0.071 0.000 1.146 138 L HN -0.143 nan 8.230 nan 0.000 0.451 139 V N -1.219 118.690 119.914 -0.008 0.000 3.046 139 V HA 0.885 5.006 4.120 0.002 0.000 0.316 139 V C -0.295 175.836 176.094 0.062 0.000 1.104 139 V CA -0.593 61.747 62.300 0.067 0.000 1.006 139 V CB 2.030 33.945 31.823 0.154 0.000 1.058 139 V HN 0.666 nan 8.190 nan 0.000 0.440 140 S N 2.389 118.154 115.700 0.109 0.000 2.736 140 S HA 0.881 5.352 4.470 0.002 0.000 0.285 140 S C -1.005 173.680 174.600 0.141 0.000 1.163 140 S CA -0.468 57.750 58.200 0.030 0.000 1.025 140 S CB 0.944 64.143 63.200 -0.001 0.000 1.030 140 S HN 1.249 nan 8.310 nan 0.000 0.486 141 F N -0.661 119.282 119.950 -0.011 0.000 2.741 141 F HA 0.735 5.264 4.527 0.003 0.000 0.313 141 F C -0.923 174.883 175.800 0.010 0.000 1.153 141 F CA -0.868 57.132 58.000 -0.001 0.000 0.931 141 F CB 0.894 39.894 39.000 -0.000 0.000 1.335 141 F HN 0.205 nan 8.300 nan 0.000 0.460 142 T N 1.957 116.603 114.554 0.152 0.000 2.758 142 T HA 0.483 4.834 4.350 0.002 0.000 0.285 142 T C -0.237 174.618 174.700 0.257 0.000 0.981 142 T CA -0.543 61.585 62.100 0.048 0.000 0.965 142 T CB 0.823 69.723 68.868 0.053 0.000 0.927 142 T HN 0.893 nan 8.240 nan 0.000 0.448 143 S N 2.845 118.657 115.700 0.186 0.000 2.572 143 S HA 0.074 4.546 4.470 0.002 0.000 0.279 143 S C 1.320 176.057 174.600 0.228 0.000 1.341 143 S CA -0.545 57.862 58.200 0.345 0.000 1.043 143 S CB 0.392 63.770 63.200 0.297 0.000 0.887 143 S HN 0.812 nan 8.310 nan 0.000 0.516 144 N N 1.610 120.437 118.700 0.211 0.000 2.166 144 N HA -0.188 4.554 4.740 0.002 0.000 0.186 144 N C 1.739 177.366 175.510 0.195 0.000 1.019 144 N CA 1.346 54.498 53.050 0.170 0.000 0.856 144 N CB -0.274 38.300 38.487 0.144 0.000 0.993 144 N HN 0.839 nan 8.380 nan 0.000 0.426 145 S N -0.275 115.548 115.700 0.205 0.000 2.555 145 S HA -0.074 4.397 4.470 0.002 0.000 0.230 145 S C 1.530 176.262 174.600 0.219 0.000 0.978 145 S CA 0.457 58.794 58.200 0.229 0.000 0.934 145 S CB 0.006 63.308 63.200 0.169 0.000 0.766 145 S HN 0.386 nan 8.310 nan 0.000 0.533 146 E N 1.806 122.121 120.200 0.192 0.000 2.085 146 E HA -0.208 4.144 4.350 0.002 0.000 0.194 146 E C 1.736 178.421 176.600 0.141 0.000 0.994 146 E CA 1.369 57.895 56.400 0.210 0.000 0.801 146 E CB -0.115 29.683 29.700 0.163 0.000 0.743 146 E HN 0.644 nan 8.360 nan 0.000 0.453 147 K N -0.687 119.721 120.400 0.012 0.000 2.152 147 K HA -0.177 4.145 4.320 0.002 0.000 0.206 147 K C 1.460 177.857 176.600 -0.339 0.000 1.048 147 K CA 1.731 57.883 56.287 -0.225 0.000 0.933 147 K CB -0.201 32.040 32.500 -0.431 0.000 0.721 147 K HN 0.333 nan 8.250 nan 0.000 0.447 148 W N -0.201 121.113 121.300 0.025 0.000 3.114 148 W HA 0.288 4.949 4.660 0.001 0.000 0.279 148 W C 1.436 177.912 176.519 -0.073 0.000 1.277 148 W CA -0.349 56.986 57.345 -0.016 0.000 1.630 148 W CB 0.176 29.624 29.460 -0.020 0.000 1.087 148 W HN -0.078 nan 8.180 nan 0.000 0.637 149 I N -1.599 119.011 120.570 0.067 0.000 2.867 149 I HA -0.130 4.041 4.170 0.002 0.000 0.265 149 I C 1.236 177.084 176.117 -0.450 0.000 1.162 149 I CA 1.238 62.400 61.300 -0.230 0.000 1.471 149 I CB 0.051 37.828 38.000 -0.372 0.000 1.123 149 I HN -0.019 nan 8.210 nan 0.000 0.440 150 Y N 0.287 120.596 120.300 0.016 0.000 2.638 150 Y HA 0.390 4.940 4.550 0.002 0.000 0.275 150 Y C 1.773 177.656 175.900 -0.028 0.000 1.122 150 Y CA 0.248 58.345 58.100 -0.004 0.000 1.266 150 Y CB -0.590 37.868 38.460 -0.004 0.000 1.317 150 Y HN 0.090 nan 8.280 nan 0.000 0.501 151 G N 0.000 108.851 108.800 0.085 0.000 5.446 151 G HA2 0.000 3.961 3.960 0.002 0.000 0.244 151 G HA3 0.000 3.961 3.960 0.002 0.000 0.244 151 G CA 0.000 45.088 45.100 -0.020 0.000 0.502 151 G HN 0.000 nan 8.290 nan 0.000 0.925